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Chemical ID: 5127114
Chemical ID:
5127114
Name [?]:
7-amino-N-(2,5-dimethoxyphenyl)-3,5-dimethyl-9-thia-2-azabicyclo[4.3.0]nona-1,3,5,7-tetraene-8-carboxamide
SMILES [?]:
Cc1cc(nc2c1c(c(s2)C(=O)Nc3cc(ccc3OC)OC)N)C
InChi [?]:
InChI=1/C18H19N3O3S/c1-9-7-10(2)20-18-14(9)15(19)16(25-18)17(22)21-12-8-11(23-3)5-6-13(12)24-4/h5-8H,19H2,1-4H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,25,23,21,17,18,3,15,2,4,16,14,19,7,8,9,11,6,24,5,13,12,22,20,10/rA:25nCCCCNCCCCSCONCCCCCCOCOCNC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s6s9;s9;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s16;s22;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19N3O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.14838 |
Area: | 552.588 |
Solvation: | -4.66633 |
Coulombic: | -57.113 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 357.428 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 2.71 |
LogP (Chemaxon): | 3.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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